Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function
We investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano res...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2018-02, Vol.2 (6), p.416-4166 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Panahi, S. F. K. S Namiranian, Afshin Soleimani, Maryam Jamaati, Maryam |
| description | We investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable interactions between the electronic states, leading to observation of interface-based transport. Our findings reveal that the interface of PAH/h-BN strongly affects the transport properties of the structures.
We investigate the electronic transport properties of two types of junction based on polyaromatic hydrocarbons (PAHs), using nonequilibrium Green's functions and DFT. |
| doi_str_mv | 10.1039/c7cp07260k |
| format | Article |
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We investigate the electronic transport properties of two types of junction based on polyaromatic hydrocarbons (PAHs), using nonequilibrium Green's functions and DFT.</description><subject>Boron nitride</subject><subject>Density functional theory</subject><subject>Electron states</subject><subject>Electron transport</subject><subject>Green's functions</subject><subject>Hybrid structures</subject><subject>Line shape</subject><subject>Polycyclic aromatic hydrocarbons</subject><subject>Transport properties</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNpdkU-LFDEQxYMo7h-9eFcCHhRh3FSnO93Zmwy7q7igBz03STrNZO1OeisJ0p_HL2rGWUfwVEXV7z14PEJeAHsPjMsL05qFtZVgPx6RU6gF30jW1Y-PeytOyFmMd4wxaIA_JSeV5I2soDklv64maxIGTxMqH5eAiTpPlzCtZjWTM1RhmFUqy24dMBiFOvh4ocNe411CN9jy0mXSmDCblNHGSzpYH11a6Zi9SS54NdG0swFXasKsnbcD_enSbn-kPnh7n93kikue6Q1a69_Eo_QZeTKqKdrnD_OcfL---rb9uLn9cvNp--F2Yzhv00Zx1UglRsYB2ooLEEZAy5VWuq1KbgVcQyeMbqySAHYYJXChusHwroGu4efk7cF3wXCfbUz97KKx06S8DTn2ICWrZdU0rKCv_0PvQsYSMvYVA9aJuqv31LsDZTDEiHbsF3SzwrUH1u-r67ft9uuf6j4X-NWDZdazHY7o364K8PIAYDTH77_u-W9kxaHR</recordid><startdate>20180207</startdate><enddate>20180207</enddate><creator>Panahi, S. F. K. S</creator><creator>Namiranian, Afshin</creator><creator>Soleimani, Maryam</creator><creator>Jamaati, Maryam</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0003-4116-1428</orcidid><orcidid>https://orcid.org/0000-0002-0526-5695</orcidid></search><sort><creationdate>20180207</creationdate><title>Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function</title><author>Panahi, S. F. K. S ; Namiranian, Afshin ; Soleimani, Maryam ; Jamaati, Maryam</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-a3a59a6f0311723616c6173abab72513a13b186cb5ea911edf9136a8dc3851853</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Boron nitride</topic><topic>Density functional theory</topic><topic>Electron states</topic><topic>Electron transport</topic><topic>Green's functions</topic><topic>Hybrid structures</topic><topic>Line shape</topic><topic>Polycyclic aromatic hydrocarbons</topic><topic>Transport properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Panahi, S. F. K. S</creatorcontrib><creatorcontrib>Namiranian, Afshin</creatorcontrib><creatorcontrib>Soleimani, Maryam</creatorcontrib><creatorcontrib>Jamaati, Maryam</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Panahi, S. F. K. S</au><au>Namiranian, Afshin</au><au>Soleimani, Maryam</au><au>Jamaati, Maryam</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2018-02-07</date><risdate>2018</risdate><volume>2</volume><issue>6</issue><spage>416</spage><epage>4166</epage><pages>416-4166</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>We investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable interactions between the electronic states, leading to observation of interface-based transport. Our findings reveal that the interface of PAH/h-BN strongly affects the transport properties of the structures.
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| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2018-02, Vol.2 (6), p.416-4166 |
| issn | 1463-9076 1463-9084 |
| language | eng |
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| source | Alma/SFX Local Collection; Royal Society of Chemistry E-Journals |
| subjects | Boron nitride Density functional theory Electron states Electron transport Green's functions Hybrid structures Line shape Polycyclic aromatic hydrocarbons Transport properties |
| title | Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function |
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